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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Programming approaches for scalability, performance, and portability of combustion physics codes

Here, this paper presents the process, strategy, and results associated with porting a typical combustion physics flow solver to current state-of-the-art and future massively-parallel computer architectures. Major focus is placed on the distinct algorithmic structure of these types of codes and how it can be integrated with modern programming paradigms for heterogeneous platforms (i.e., distributed many-core systems with accelerators). An end-to-end case study is presented that exemplifies the process in a generic manner, which then serves as a clear guide with respect to the strategy and best practices leading to a robust and adaptable framework that performs well, is durable over time, is portable, and requires minimal human-effort. This end is accomplished beginning with the use of a mature, validated, structured, multiblock code framework optimized for application of both Large Eddy Simulation (LES) and Direct Numerical Simulation (DNS). This code has been ported to a variety of platforms over the past decade, including most recently the Oak Ridge Leadership Computing Facility’s “Summit” Platform. The experience gained on these multiple platforms provides general insights and thus the results presented are not specific to any one code or platform other than the overarching trend toward distributed many-core systems with accelerators in order to move toward exascale performance. The resultant performance and scalability of the ported code is demonstrated on a real-world application; a state-of-the-art rotating detonation rocket engine simulation that matches the complex geometry and boundary conditions imposed as part of a companion experimental campaign.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Development of a Physics-Based Combustion Model for Engine Knock Prediction

The objective of this project is to improve the prediction of engine knock by developing a new combustion modeling framework. Engine knock is a limiting factor to constrain the increase of fuel efficiency for spark ignition (SI) engines in most passenger cars. Efforts to increase fuel efficiency, increasing the compression ratio or downsizing, lead to the increase in the tendency of the knock occurrence. The knock is an undesired ignition of the end-gas, unburned fuel/air mixture ahead of the spark-ignited premixed flame, resulting in rapid in-cylinder pressure rises and engine damages. The combustion modeling framework developed in this project can consider turbulence-chemistry interactions during end-gas ignition, while using a reasonably detailed chemical mechanism developed for ignition and combustion reactions under engine relevant conditions, and the subtle characteristics of spark-ignited flame propagation. It is developed in the context of large eddy simulation (LES), which can capture stochastic in-cylinder processes. The developed model is incorporated into a commercial software for engine simulation, CONVERGE CFD, as a user defined function, and validated. Engine knock and knock-free experiments as well as direct numerical simulation (DNS) of end-gas ignition in homogeneous turbulence are performed to help model development and provide data sets for model validation. With further validation, the developed model is expected to advance the predictive capability for engine knock simulations and thus contribute to improving the fuel efficiency.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Development of a Physics-Based Combustion Model for Engine Knock Prediction

The objective of this project is to improve the prediction of engine knock by developing a new combustion modeling framework. Engine knock is a limiting factor to constrain the increase of fuel efficiency for spark ignition (SI) engines in most passenger cars. Efforts to increase fuel efficiency, increasing the compression ratio or downsizing, lead to the increase in the tendency of the knock occurrence. The knock is an undesired ignition of the end-gas, unburned fuel/air mixture ahead of the spark-ignited premixed flame, resulting in rapid in-cylinder pressure rises and engine damages. The combustion modeling framework developed in this project can consider turbulence-chemistry interactions during end-gas ignition, while using a reasonably detailed chemical mechanism developed for ignition and combustion reactions under engine relevant conditions, and the subtle characteristics of spark-ignited flame propagation. It is developed in the context of large eddy simulation (LES), which can capture stochastic in-cylinder processes. The developed model is incorporated into a commercial software for engine simulation, CONVERGE CFD, as a user defined function, and validated. Engine knock and knock-free experiments as well as direct numerical simulation (DNS) of end-gas ignition in homogeneous turbulence are performed to help model development and provide data sets for model validation. With further validation, the developed model is expected to advance the predictive capability for engine knock simulations and thus contribute to improving the fuel efficiency.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

Achieving Tier 4 Emissions in Biomass Cookstoves

Previous literature on top-lit updraft (TLUD) gasifier cookstoves suggested that these stoves have the potential to be the lowest emitting biomass cookstove. However, the previous literature also demonstrated a high degree of variability in TLUD emissions and performance, and a lack of general understanding of the TLUD combustion process. The objective of this study was to improve understanding of the combustion process in TLUD cookstoves. In a TLUD, biomass is gasified and the resulting producer gas is burned in a secondary flame located just above the fuel bed. The goal of this project is to enable the design of a more robust TLUD that consistently meets Tier 4 performance targets through a better understanding of the underlying combustion physics. The project featured a combined modeling, experimental and product design/development effort comprised of four different activities: Development of a model of the gasification process in the biomass fuel bed; Development of a CFD model of the secondary combustion zone; Experiments with a modular TLUD test bed to provide information on how stove design, fuel properties, and operating mode influence performance and provide data needed to validate the fuel bed model; Planar laser-induced fluorescence (PLIF) experiments with a two-dimensional optical test bed to provide insight into the flame dynamics in the secondary combustion zone and data to validate the CFD model; Design, development and field testing of a market ready TLUD prototype. Over 180 tests of 40 different configurations of the modular TLUD test bed were performed to demonstrate how stove design, fuel properties and operating mode influences performance, and the conditions under which Tier 4 emissions are obtainable. Images of OH and acetone PLIF were collected at 10 kHz with the optical test bed. The modeling and experimental results informed the design of a TLUD prototype that met Tier 3 to Tier 4 specifications in emissions and Tier 2 in efficiency. The final prototype was field tested in India.

09 BIOMASS FUELS↗
DOE OSTI2023

Combustion of petroleum-based transportation fuels and their blends with biofuels: a new approach for developing surrogates and understanding the effects of blending

Accurate and versatile reaction mechanisms are necessary to simulate combustion of transportation fuels blended with biofuels for improving fuel efficiency, reducing fuel consumption and mitigating the formation and emissions of combustion products harmful to the atmosphere. This project involved a combined effort of simulation and experimentation of liquid fuel burning using a combustion configuration amenable to numerical modeling with a level of detail not previously achieved for blends of biofuels with gasoline certification and surrogate fuels. The configuration of an isolated droplet burning under conditions where gas transport arises solely from fuel evaporation was selected as the platform for experiments and numerical modeling. The spherical symmetry and one-dimensional gas transport that results enabled simulating the droplet burning process with an precedented level of detail. Processes associated with unsteady gas and liquid transport, formation of particulate and gaseous products, radiation, multicomponent phase equilibrium at the droplet surface and moving boundary effects from droplet evaporation, were incorporated in a single numerical framework. The numerical model was based on the open source code OPENSmoke++ (OS) adapted to incorporate the effects noted above. In addition to simulation, an experimental design was developed for the isolated droplet configuration to acquire the data needed for validating the numerical model. Several broad accomplishments of the project were the following: demonstrating generally excellent agreement between measured and simulated combustion parameters for the fuel blends examined that included mixtures of heptane and isobutanol as a model system, and surrogates comprised of up to seven miscible components mixed with ethanol or isobutanol as representative biofuel additives; using a new approach to validate reaction mechanisms of biofuel blends which incorporated fuel evaporation into the process along with developing an experimental design for acquiring data to compare with simulations; and showing that a wealth of information could be obtained on the combustion physics of biofuels from experiments requiring volumes on the order of only nanoliters at a time thus opening the way to evaluating biofuels synthesized by new processes early in development.

02 PETROLEUM↗
DOE OSTI2024

Development and Evaluation of a Novel Fuel Injector Design Method using Hybrid-Additive Manufacturing (Final Report)

The widespread application of metal additive manufacturing (AM) technologies has enabled exploration of complex design spaces to achieve optimally performing components. Current optimization techniques make use of several advanced methods to provide designs that are superior to existing versions. However, they seldom discuss the manufacturability of the optimal designs. The objective of this project was to develop a design optimization tool that simultaneously optimizes fuel injector hardware and the combustor flow field with optimization functions and constraints that consider both combustor performance and manufacturability using advanced AM methods and post-processing. In this way, the resultant hardware design is inherently imbued with our most advanced knowledge of combustion physics and AM methods from its conception.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Levelized Cost of CO 2 Captured Using Five Physical Solvents in Pre-combustion Applications

Aspen Plus v8.8 was used to perform techno-economic analysis (TEA) of a CO 2 capture process from a typical fuel gas stream in a 543-MW pre-combustion power plant using five different physical solvents (Selexol, PEGPDMS-1, NMP, [aPy][Tf 2 N] and [hmim][Tf 2 N]). The process included a countercurrent packed-bed absorber operating under high-pressure over a wide range of temperatures and three pressure-swing flash drums for solvent regeneration. Furthermore, two packings, Mellapak 250Y and IMTP50, were used and the Levelized costs of CO 2 captured (LCOC) were calculated. The simulation results indicated that using Mellapak 250Y exhibited lower LCOC values than those when using IMTP50 for the five solvents under all conditions used as it offered better mass transfer. The CO 2 capture process carried out at low temperatures showed lower LCOC values than those at higher temperatures due to the increased CO 2 solubility in the solvents at lower temperatures, requiring smaller absorber diameter and lower solvent circulation rates, which offset the cooling requirements. Comparing the lowest LCOC values for the five solvents, the hydrophobic PEGPDMS-1 solvent was the most promising one compared to the other four solvents, due to its lowest capital and operating costs and noncorrosive, which enabled using less expensive materials for the process equipment.

42 ENGINEERING↗
DOE OSTI2023

Performance of hydrophobic physical solvents for pre-combustion CO 2 capture at a pilot scale coal gasification facility

Here, in this paper, we present the first pilot plant data for hydrophobic physical solvents for CO 2 and H 2 S removal from coal-derived H 2 -rich syngas. Four physical solvents were tested under pre-combustion CO 2 capture conditions at bench scale and pilot plant scale: one baseline hydrophilic solvent and three hydrophobic solvents. The solvents were: (1) polyethylene-glycol-dimethyl ether (PEGDME), a hydrophilic solvent analog for the commercial process Selexol, (2) tributyl- phosphate (TBP), a commercially available hydrophobic solvent, (3) polyethylene glycol-poly(dimethylsiloxane) (PEG-PDMS-3), and (4) diethyl sebacate (CASSH-1), a novel, computationally screened hydrophobic solvent developed by the National Energy Technology Laboratory (NETL). All solvents were studied under pure gas (CO 2 /N 2 /H 2 /CH 4 ) equilibrium conditions at NETL followed by pilot plant testing with syngas at the University of North Dakota Energy & Environmental Research Center (UND EERC). Long term performance of CASSH-1 and PEDGME was then assessed with results compared to process simulation predictions. Within experimental uncertainties, all solvents showed comparable CO 2 absorption performance at above room temperature operation while the hydrophobic solvents had limited water uptake and low vapor pressure, which alleviates concerns related to corrosion, water absorption, and solvent loss to evaporation. These results indicate low viscosity, low vapor pressure hydrophobic solvents are a promising option for lower cost CO 2 capture from high pressure syngas applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Theoretical Studies of Elementary Hydrocarbon Species and Their Reactions

The research program supported by this DOE grant carried out both methodological development and computational applications of first-principles theoretical chemistry based on quantum mechanical wavefunctions, as directed toward understanding and harnessing the fundamental chemical physics of combustion. To build and refine the world’s database of thermochemistry, spectroscopy, and chemical kinetics, predictive and definitive computational methods are needed that push the envelope of modern electronic structure theory. The application of such methods has been made to gain comprehensive knowledge of the paradigmatic reaction networks by which the n- and i-propyl, t-butyl, and n-butyl radicals are oxidized by O 2 . Numerous ROO and QOOH intermediates in these R + O 2 reaction systems have been characterized along with the interconnecting isomerization transition states and the barriers leading to fragmentation. Other combustion-related intermediates have also been studied, including methylsulfinyl radical, cyclobutylidene, and radicals derived from acetaldehyde and vinyl alcohol. Theoretical advances have been achieved and made available to the scientific community by implementation into PSI4, an open-source electronic structure computer package emphasizing automation, advanced libraries, and interoperability. We have pursued the development of universal explicitly correlated methods applicable to general electronic wavefunctions, as well as a framework that allows multideterminant reference functions to be expressed as a single determinant from quasiparticle operators. Finally, a rigorous analytical tool for correlated wavefunctions has been created to elucidate dispersion interactions, which play essential roles in many areas of chemistry, but whose effects are often masked and enigmatic. Our research decomposes and analyzes the coupled-cluster electron correlation energy in molecular systems as a function of interelectronic distance. Concepts are emerging that can be used to explain the influence of dispersion on the thermochemistry of large hydrocarbons, including fuels important to combustion technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Theoretical modeling of spin-forbidden channels in combustion reactions (Final Report)

The goal of our research is to develop predictive theoretical methods, which can provide crucial quantitative data (e.g., rate constants, branching ratios, heats of formation), identify new channels, and refine reaction mechanisms. Specifically, we are developing tools for computational studies of spin-forbidden and non-adiabatic pathways of reactions relevant to combustion, and applying these tools to study electronic structure, reactions, and spectroscopy of open-shell and electronically excited species involved in these processes. In addition, we are applying the developed methodology to study excited-state processes relevant to photovoltaic applications. In this report, we provide a compilation of annual reports on this project.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Development of an Optimized Gasoline Surrogate Formulation for PACE Experiments and Simulations

New powertrain solutions are needed to address societal challenges stemming in part from a transportation sector which relies heavily on combustion of conventional hydrocarbon fuels like gasoline. One way to advance new solutions is through predictive simulations. Predictive simulations can potentially limit the extent of experimental validations, reduce time spent in engineering design cycles, unlock new strategies for high efficiency combustion with power density, and minimize tailpipe emissions. However, the simulation tools currently available are either too computationally expensive, inadequate in their accuracy, or a combination of the two. A DOE-funded consortium of national laboratories called the Partnership to Advance Combustion Engines (PACE) seeks to address this gap by rapidly delivering new knowledge and tools which enable market-competitive powertrain solutions for light-duty vehicles. Approaches to modeling combustion in powertrain systems typically incorporate computational fluid dynamics (CFD) simulations with chemical kinetic models. These CFD simulations generally use surrogate fuels featuring a limited number of existing components in a reduced kinetic model to limit computational costs. Such surrogate fuels often sacrifice matching several or more combustion and physical properties of the target gasoline fuel. Validation of surrogate fuels is also often only pursued for a small subset of standard metrics such as research or motor octane number (RON, MON). The purpose of this project is to develop an optimal E10 gasoline surrogate fuel suitable for tasks across PACE to facilitate rapid common analysis and progression toward consortium goals. This project received contributions from tasks led by eight PACE principal investigators. The project funding here reflects all tasks under Pitz, whose tasks also contributed to additional PACE projects. Based on the optimal gasoline surrogate fuel composition, a reduced chemical kinetic model will be shared with PACE researchers, industry, and the broader combustion community.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

Flow Reactor Study and Kinetic Model Development of HEFA-SPK and its Surrogate

In this work, we formulate a two-component surrogate for HEFA-SPK, incorporating aromatic or cycloalkane components, and develop reduced kinetic models for the surrogates to be used in high-performance computing simulations. The HEFA-SPK surrogate was selected and optimized based on the fuel's physical and combustion properties, including ignition delay times and flame speeds. The resulting surrogate consists of 40% n-undecane and 60% 2-methylnonane. The surrogate was confirmed by flow reactor experiments for both the HEFA-SPK fuel and the suggested two-component surrogates, where excellent agreement was observed. To meet aromatic requirements, 1,2,4-trimethylbenzene (8%) was selected, and we determined that incorporating 30% propylcyclohexane into the HEFA-SPK will achieve a volume swell equivalent to 8% aromatics. The properties of the surrogates were measured, and a new reduced kinetic model was developed based on the semi-decoupling methodology, using a reduced CH4 chemistry from NUIG 1.0 as base chemistry. Kinetic models will be employed in combustor simulations to enable a comprehensive understanding of the effect of SAF fuel properties on aviation combustor performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

High-speed impact of micron-sized diesel drop trains—Splashing dynamics, secondary droplet formation, and effects of pre-existing film thickness

This work investigates surface impingement of monodispersed diesel drop trains using computational simulations. The three-dimensional simulations include high-speed impact of micrometer-sized fuel drops onto initially dry and wetted stainless steel substrates. The drop size and impact velocity are representative of fuel injection conditions in internal combustion engines (ICEs). The drop trains serve as a simplified representation of fuel spray. To accurately capture the film that naturally develops on initially dry substrates, a dynamic diesel-stainless steel contact angle model was developed using experiments of single drop impact under ICE representative temperature. Simulations are presented for a highly splashing case and the effects of a pre-existing film on splashing dynamics were investigated, including the temporal evolution of splashed mass and film thickness. It was concluded that for thin films, the effect of pre-existing film thickness is less significant than in single drop impingement. Secondary droplet characterization was performed on simulation results, leading to instantaneous and time-averaged distributions of secondary droplet size, velocity magnitude, and trajectory angle. It was found that for each drop impingement, approximately 58% of the splashed mass is from the impinging drop itself, while the remainder of the splashed mass is composed of film liquid. From a high resolution case, details of secondary droplet formation are observed and three distinct phases of secondary droplet formation are identified. The detailed analysis of drop train impingement under engine-relevant conditions serves as a first step toward a robust understanding of fuel impingement and the development of cleaner and more efficient ICEs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Two-phase accurate multiplexed structured image capture (2pAc-MUSIC)

Multiplexed Structural Image Capture (MUSIC) technique uses modulation of light from a scene prior to imaging to encode the temporal evolution of target into spatial frequency shifts, with each shift corresponding to a unique time and resulting in individual distinct snapshots. Computational-processing of the multiplexed single-shot image can recover the nanosecond-resolution scene evolution. One of the limitations is the loss of spatial resolution of the recovered image due to limitations of the low-pass spatial frequency filtering depth. Here we demonstrated that two images with complementary spatial phases can be used to enhance the spatial resolutions. For this application, 2 Phase Accurate (2pAc)-MUSIC is implemented that a scene is encoded with two complementary phases. The increased spatial information captured reduces the lower frequency noise in the Fourier domain found in single-phase MUSIC. A recovery algorithm combines the 180-degree spatial frequency shifted images into a single scene and applies a spatial filter in the Fourier domain that has a larger depth than previously possible to achieve a scene with increased spatial resolution. The 2pAc-MUSIC can effectively enhance the spatial resolution by removing the overlapping zero-order spatial frequencies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗